ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C16H15N3O3S2 — CID 122183965

IUPACethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(Nc3cccc(SC)c3)n2)on1
InChIInChI=1S/C16H15N3O3S2/c1-3-21-15(20)12-8-14(22-19-12)13-9-24-16(18-13)17-10-5-4-6-11(7-10)23-2/h4-9H,3H2,1-2H3,(H,17,18)
InChIKeyXRKLRLHCOGLMLI-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.44
Rot. Bonds6

About ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 122183965) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID122183965
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Nameethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(Nc3cccc(SC)c3)n2)on1
InChIInChI=1S/C16H15N3O3S2/c1-3-21-15(20)12-8-14(22-19-12)13-9-24-16(18-13)17-10-5-4-6-11(7-10)23-2/h4-9H,3H2,1-2H3,(H,17,18)
InChIKeyXRKLRLHCOGLMLI-UHFFFAOYSA-N
XLogP4.44
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
N-(3-methylsulfanylphenyl)-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-amine
CID 122184011
N-(3-methylsulfanylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 58910606
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]benzoate
CID 1477046
4-bromo-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 79399128
diethyl 4-[3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646496
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 52903989
diethyl 2,6-dimethyl-4-[3-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647595
N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955322
1-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 46285692

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 122183965) is ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(Nc3cccc(SC)c3)n2)on1.
What is the InChIKey of ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is XRKLRLHCOGLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-3-21-15(20)12-8-14(22-19-12)13-9-24-16(18-13)17-10-5-4-6-11(7-10)23-2/h4-9H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 122183965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).